167946126
  -OEChem-06142410252D

 48 50  0     1  0  0  0  0  0999 V2000
   10.3312   -2.4050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757   -0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910   -2.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -3.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  3  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
167946126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgIIAAAADB7hmCYzBoMABADKGiFSEAgCCAAgJQAIiAEOCogOJzKFsxuHMCAlxhGYqAe8yKCOAAAAAQAJAAAAAAACABIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-chloro-6-methoxy-phenyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[2-(2-chloro-6-methoxyphenyl)-4-morpholinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-chloro-6-methoxyphenyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-chloro-6-methoxyphenyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[2-(2-chloranyl-6-methoxy-phenyl)morpholin-4-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[2-(2-chloro-6-methoxy-phenyl)morpholino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22ClN3O3/c1-3-4-9-19(21-22-19)10-8-17(24)23-11-12-26-16(13-23)18-14(20)6-5-7-15(18)25-2/h1,5-7,16H,4,8-13H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
AJLISZJEXGXFBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
375.1349693

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
375.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=CC=C1)Cl)C2CN(CCO2)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=CC=C1)Cl)C2CN(CCO2)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
63.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.1349693

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  17  3
17  19  8
17  20  8
19  21  8
20  23  8
21  24  8
23  24  8

$$$$
